N-[(4-bromophenyl)-dipropoxyphosphorylmethyl]-4-chloroaniline

C19H24BrClNO3P — CID 2827104

IUPACN-[(4-bromophenyl)-dipropoxyphosphorylmethyl]-4-chloroaniline
SMILESCCCOP(=O)(OCCC)C(Nc1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C19H24BrClNO3P/c1-3-13-24-26(23,25-14-4-2)19(15-5-7-16(20)8-6-15)22-18-11-9-17(21)10-12-18/h5-12,19,22H,3-4,13-14H2,1-2H3
InChIKeyKXFDUMBJJSJXJK-UHFFFAOYSA-N
MW460.74 g/mol
LogP7.26
Rot. Bonds10

About N-[(4-bromophenyl)-dipropoxyphosphorylmethyl]-4-chloroaniline

N-[(4-bromophenyl)-dipropoxyphosphorylmethyl]-4-chloroaniline (PubChem CID 2827104) has the molecular formula C19H24BrClNO3P and a molecular weight of 460.74 g/mol. Its IUPAC name is N-[(4-bromophenyl)-dipropoxyphosphorylmethyl]-4-chloroaniline.

Molecular Properties

Compound NameN-[(4-bromophenyl)-dipropoxyphosphorylmethyl]-4-chloroaniline
PubChem CID2827104
Molecular FormulaC19H24BrClNO3P
Molecular Weight460.74 g/mol
Exact Mass459.04
IUPAC NameN-[(4-bromophenyl)-dipropoxyphosphorylmethyl]-4-chloroaniline
SMILESCCCOP(=O)(OCCC)C(Nc1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C19H24BrClNO3P/c1-3-13-24-26(23,25-14-4-2)19(15-5-7-16(20)8-6-15)22-18-11-9-17(21)10-12-18/h5-12,19,22H,3-4,13-14H2,1-2H3
InChIKeyKXFDUMBJJSJXJK-UHFFFAOYSA-N
XLogP7.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-dipropoxyphosphorylmethyl]-4-chloroaniline?
The IUPAC name of N-[(4-bromophenyl)-dipropoxyphosphorylmethyl]-4-chloroaniline (CID 2827104) is N-[(4-bromophenyl)-dipropoxyphosphorylmethyl]-4-chloroaniline.
What is the SMILES notation for N-[(4-bromophenyl)-dipropoxyphosphorylmethyl]-4-chloroaniline?
The canonical SMILES for N-[(4-bromophenyl)-dipropoxyphosphorylmethyl]-4-chloroaniline is CCCOP(=O)(OCCC)C(Nc1ccc(Cl)cc1)c1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)-dipropoxyphosphorylmethyl]-4-chloroaniline?
The InChIKey is KXFDUMBJJSJXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrClNO3P/c1-3-13-24-26(23,25-14-4-2)19(15-5-7-16(20)8-6-15)22-18-11-9-17(21)10-12-18/h5-12,19,22H,3-4,13-14H2,1-2H3.
What are the key properties of N-[(4-bromophenyl)-dipropoxyphosphorylmethyl]-4-chloroaniline?
N-[(4-bromophenyl)-dipropoxyphosphorylmethyl]-4-chloroaniline has a molecular weight of 460.74 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)-dipropoxyphosphorylmethyl]-4-chloroaniline is sourced from PubChem (CID 2827104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).